Abstract
Static and dynamic magnetic properties of the tetracoordinate CoII complex [Co(CH3-im)2Cl2], (1, CH3-im = N-methyl-imidazole), studied using thorough analyses of magnetometry, and High-Frequency and -Field EPR (HFEPR) measurements, are reported. The study was supported by ab initio complete active space self-consistent field (CASSCF) calculations. It has been revealed that 1 possesses a large magnetic anisotropy with a large rhombicity (magnetometry: D = −13.5 cm−1, E/D = 0.33; HFEPR: D = −14.5(1) cm−1, E/D = 0.16(1)). These experimental results agree well with the theoretical calculations (D = −11.2 cm−1, E/D = 0.18). Furthermore, it has been revealed that 1 behaves as a field-induced single-ion magnet with a relatively large spin-reversal barrier (Ueff = 33.5 K). The influence of the Cl–Co–Cl angle on magnetic anisotropy parameters was evaluated using the CASSCF calculations.
Highlights
Current interest in molecular compounds exhibiting magnetic blocking on a single molecule, so called single-molecule magnets (SMMs), lies in their potential practical applications in quantum computing or magnetic memories with a high density of storage [1]
N‐methyl‐imidazole), which possesses a relatively large angle (117.9°) and to study its static and computational study of its electronic structure by complete active space self-consistent field (CASSCF) calculations and we studied the influence dynamic magnetic properties by Superconducting Quantum Interference Device (SQUID)
[26], but we will focus on the structural details, which might be important for the analysis of structure the magnetic behavior of this
Summary
Current interest in molecular compounds exhibiting magnetic blocking on a single molecule, so called single-molecule magnets (SMMs), lies in their potential practical applications in quantum computing or magnetic memories with a high density of storage [1]. It was shown that increasing of total S by synthesizing large polynuclear involves deliberate tuning of magnetic anisotropy This is not clusters of paramagnetic metal atomscomplexes does notdue lead increasing oforientations. Upinterplay to several correlations on thecoupling relationship between a if we consider a special category of SMMs with one paramagnetic center, so called structure and anisotropy parameters have been reported, namely for tetracoordinate [8,9], single-ion magnets (SIMs), the deliberate of the magnetic is easier pentacoordinate [10,11], hexacoordinate. Several correlations on the relationship between a structure and anisotropy parameters of tetracoordinate CoII compounds, which we have chosen as an object of the present study. Results influence of widening of the angle on the D and E parameters
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